update: wip

Exabyte-io · May 16, 2024 · 78ac0f0 · 78ac0f0
1 parent befc08d
commit 78ac0f0
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Showing 2 changed files with 74 additions and 6 deletions.
diff --git a/other/materials_designer/create_interface_with_min_strain_zsl.ipynb b/other/materials_designer/create_interface_with_min_strain_zsl.ipynb
@@ -54,9 +54,13 @@
     "    await install_packages(\"create_interface_with_min_strain_zsl.ipynb\", \"../../config.yml\")"
    ],
    "metadata": {
-    "collapsed": false
+    "collapsed": false,
+    "ExecuteTime": {
+     "end_time": "2024-05-16T19:38:52.309620Z",
+     "start_time": "2024-05-16T19:38:52.304575Z"
+    }
    },
-   "execution_count": null
+   "execution_count": 1
   },
   {
    "cell_type": "markdown",
@@ -71,11 +75,28 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
+   "execution_count": 2,
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2024-05-16T19:38:58.178616Z",
+     "start_time": "2024-05-16T19:38:52.440485Z"
+    }
+   },
+   "outputs": [
+    {
+     "ename": "ImportError",
+     "evalue": "cannot import name 'InterfaceSettings' from 'mat3ra.made.tools.build.interface' (/Users/mat3ra/code/GREEN/api-examples/.venv/lib/python3.11/site-packages/mat3ra/made/tools/build/interface.py)",
+     "output_type": "error",
+     "traceback": [
+      "\u001B[0;31m---------------------------------------------------------------------------\u001B[0m",
+      "\u001B[0;31mImportError\u001B[0m                               Traceback (most recent call last)",
+      "Cell \u001B[0;32mIn[2], line 1\u001B[0m\n\u001B[0;32m----> 1\u001B[0m \u001B[38;5;28;01mfrom\u001B[39;00m \u001B[38;5;21;01mmat3ra\u001B[39;00m\u001B[38;5;21;01m.\u001B[39;00m\u001B[38;5;21;01mmade\u001B[39;00m\u001B[38;5;21;01m.\u001B[39;00m\u001B[38;5;21;01mtools\u001B[39;00m\u001B[38;5;21;01m.\u001B[39;00m\u001B[38;5;21;01mbuild\u001B[39;00m\u001B[38;5;21;01m.\u001B[39;00m\u001B[38;5;21;01minterface\u001B[39;00m \u001B[38;5;28;01mimport\u001B[39;00m InterfaceSettings\n\u001B[1;32m      3\u001B[0m \u001B[38;5;66;03m# Parameters can be set during the class initialization:\u001B[39;00m\n\u001B[1;32m      4\u001B[0m interface_builder_settings \u001B[38;5;241m=\u001B[39m InterfaceSettings(\n\u001B[1;32m      5\u001B[0m     distance_z\u001B[38;5;241m=\u001B[39m\u001B[38;5;241m3.0\u001B[39m,                  \u001B[38;5;66;03m# distance between substrate and layer, in Angstroms\u001B[39;00m\n\u001B[1;32m      6\u001B[0m     use_conventional_cell\u001B[38;5;241m=\u001B[39m\u001B[38;5;28;01mTrue\u001B[39;00m,      \u001B[38;5;66;03m# if True, the surface plane is constructed using miller indices of the conventional cell\u001B[39;00m\n\u001B[1;32m      7\u001B[0m )\n",
+      "\u001B[0;31mImportError\u001B[0m: cannot import name 'InterfaceSettings' from 'mat3ra.made.tools.build.interface' (/Users/mat3ra/code/GREEN/api-examples/.venv/lib/python3.11/site-packages/mat3ra/made/tools/build/interface.py)"
+     ]
+    }
+   ],
    "source": [
-    "from mat3ra.made.tools.build.interface import InterfaceSettings\n",
+    "from mat3ra.made.tools.build.interface import InterfaceBuilderSettings\n",
     "\n",
     "# Parameters can be set during the class initialization:\n",
     "interface_builder_settings = InterfaceSettings(\n",
@@ -176,6 +197,32 @@
    },
    "execution_count": null
   },
+  {
+   "cell_type": "code",
+   "outputs": [],
+   "source": [
+    "from mat3ra.made.tools.build import create_interfaces\n",
+    "\n",
+    "default_interfaces = create_interfaces(materials[1], materials[1])"
+   ],
+   "metadata": {
+    "collapsed": false
+   },
+   "execution_count": null
+  },
+  {
+   "cell_type": "code",
+   "outputs": [],
+   "source": [
+    "from utils.visualize import visualize_materials as visualize\n",
+    "default_interface = default_interfaces.get_interfaces_as_materials(0,(0,2))\n",
+    "visualize(default_interface, repetitions=[1, 1, 1], rotation=\"0x\")"
+   ],
+   "metadata": {
+    "collapsed": false
+   },
+   "execution_count": null
+  },
   {
    "cell_type": "markdown",
    "source": [

diff --git a/utils/plot.py b/utils/plot.py
@@ -41,3 +41,24 @@ def plot_strain_vs_atoms(interface_data_holder: InterfaceDataHolder, settings: D
 
     fig = go.Figure(data=data, layout=layout)
     fig.show()
+
+
+import plotly.graph_objs as go
+from IPython.display import display
+from plotly.subplots import make_subplots
+
+
+def create_realtime_plot():
+    fig = make_subplots(rows=1, cols=1, specs=[[{"type": "scatter"}]])
+    scatter = go.Scatter(x=[], y=[], mode="lines+markers", name="Energy")
+    fig.add_trace(scatter)
+    fig.update_layout(title_text="Real-time Optimization Progress", xaxis_title="Step", yaxis_title="Energy (eV)")
+    f = go.FigureWidget(fig)
+    display(f)
+    return f
+
+
+def update_plot(f, steps, energies):
+    with f.batch_update():
+        f.data[0].x = steps
+        f.data[0].y = energies